ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine

C18H39NO — CID 145475516

IUPACethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine
SMILESCC.CC.CCCOC1CC[C@H](C)[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H27NO.2C2H6/c1-3-10-16-13-7-6-12(2)14(11-13)15-8-4-5-9-15;2*1-2/h12-14H,3-11H2,1-2H3;2*1-2H3/t12-,13?,14-;;/m0../s1
InChIKeySGGJKWOIJKDPFS-WPAZHZAESA-N
MW285.52 g/mol
LogP5.12
Rot. Bonds4

About ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine

ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine (PubChem CID 145475516) has the molecular formula C18H39NO and a molecular weight of 285.52 g/mol. Its IUPAC name is ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine.

Molecular Properties

Compound Nameethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine
PubChem CID145475516
Molecular FormulaC18H39NO
Molecular Weight285.52 g/mol
Exact Mass285.30
IUPAC Nameethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine
SMILESCC.CC.CCCOC1CC[C@H](C)[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H27NO.2C2H6/c1-3-10-16-13-7-6-12(2)14(11-13)15-8-4-5-9-15;2*1-2/h12-14H,3-11H2,1-2H3;2*1-2H3/t12-,13?,14-;;/m0../s1
InChIKeySGGJKWOIJKDPFS-WPAZHZAESA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine?
The IUPAC name of ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine (CID 145475516) is ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine.
What is the SMILES notation for ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine?
The canonical SMILES for ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine is CC.CC.CCCOC1CC[C@H](C)[C@@H](N2CCCC2)C1.
What is the InChIKey of ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine?
The InChIKey is SGGJKWOIJKDPFS-WPAZHZAESA-N. The full InChI is InChI=1S/C14H27NO.2C2H6/c1-3-10-16-13-7-6-12(2)14(11-13)15-8-4-5-9-15;2*1-2/h12-14H,3-11H2,1-2H3;2*1-2H3/t12-,13?,14-;;/m0../s1.
What are the key properties of ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine?
ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine has a molecular weight of 285.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine is sourced from PubChem (CID 145475516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).